[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H21F3N6O2 — CID 90445453

IUPAC[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1ccc(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1
InChIInChI=1S/C22H21F3N6O2/c1-33-15-4-5-16(19(11-15)31-27-8-9-28-31)21(32)30-14-3-6-18(30)17(10-14)29-20-7-2-13(12-26-20)22(23,24)25/h2,4-5,7-9,11-12,14,17-18H,3,6,10H2,1H3,(H,26,29)
InChIKeySONGOEGXZMHNRJ-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.55
Rot. Bonds5

About [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445453) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445453
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1ccc(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1
InChIInChI=1S/C22H21F3N6O2/c1-33-15-4-5-16(19(11-15)31-27-8-9-28-31)21(32)30-14-3-6-18(30)17(10-14)29-20-7-2-13(12-26-20)22(23,24)25/h2,4-5,7-9,11-12,14,17-18H,3,6,10H2,1H3,(H,26,29)
InChIKeySONGOEGXZMHNRJ-UHFFFAOYSA-N
XLogP3.55
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445453) is [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1ccc(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1.
What is the InChIKey of [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is SONGOEGXZMHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-33-15-4-5-16(19(11-15)31-27-8-9-28-31)21(32)30-14-3-6-18(30)17(10-14)29-20-7-2-13(12-26-20)22(23,24)25/h2,4-5,7-9,11-12,14,17-18H,3,6,10H2,1H3,(H,26,29).
What are the key properties of [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).